General Information of the Compound
| Compound ID |
CP0578661
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[2-[[(3R,6S,9S,12S,15S,18S,21R)-6-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-9-methyl-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C147H208N26O43S2
|
||||||||||||||||||
| Molecular Weight |
3091.554
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C147H208N26O43S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-30-120(181)152-57-22-21-27-104(163-138(202)108(51-55-126(189)190)166-143(207)113(72-89-33-40-93(175)41-34-89)169-137(201)107(50-54-125(187)188)161-123(184)80-215-68-66-212-63-61-154-130(194)91-37-46-98(101(74-91)146(210)211)128-99-47-44-95(177)75-117(99)216-118-76-96(178)45-48-100(118)128)135(199)165-109(52-56-127(191)192)139(203)170-112(71-88-31-38-92(174)39-32-88)142(206)164-106(49-53-124(185)186)131(195)155-62-64-213-65-67-214-79-122(183)153-58-23-20-26-103(132(196)157-77-119(148)180)160-121(182)78-158-133(197)115-83-217-81-97(179)82-218-84-116(173-134(198)102-28-24-59-151-102)145(209)168-111(70-86(4)5)141(205)171-114(73-90-35-42-94(176)43-36-90)144(208)167-110(69-85(2)3)140(204)159-87(6)129(193)162-105(136(200)172-115)29-25-60-156-147(149)150/h31-48,74-76,85-87,102-116,151,174-177H,7-30,49-73,77-84H2,1-6H3,(H2,148,180)(H,152,181)(H,153,183)(H,154,194)(H,155,195)(H,157,196)(H,158,197)(H,159,204)(H,160,182)(H,161,184)(H,162,193)(H,163,202)(H,164,206)(H,165,199)(H,166,207)(H,167,208)(H,168,209)(H,169,201)(H,170,203)(H,171,205)(H,172,200)(H,173,198)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,210,211)(H4,149,150,156)/t87-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JEYFESDOCVUCNG-LCRLSUSQSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound